4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C26H17F3N8S — CID 19499834

IUPAC4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCCn1cc(-c2cc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)c3ccccc3n2)cn1
InChIInChI=1S/C26H17F3N8S/c1-3-36-11-14(10-31-36)18-9-16(15-6-4-5-7-17(15)32-18)23-34-24-22-21(30-12-37(24)35-23)20-13(2)8-19(26(27,28)29)33-25(20)38-22/h4-12H,3H2,1-2H3
InChIKeyYERBAQNPBNUAFZ-UHFFFAOYSA-N
MW530.54 g/mol
LogP6.31
Rot. Bonds3

About 4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 19499834) has the molecular formula C26H17F3N8S and a molecular weight of 530.54 g/mol. Its IUPAC name is 4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID19499834
Molecular FormulaC26H17F3N8S
Molecular Weight530.54 g/mol
Exact Mass530.12
IUPAC Name4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCCn1cc(-c2cc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)c3ccccc3n2)cn1
InChIInChI=1S/C26H17F3N8S/c1-3-36-11-14(10-31-36)18-9-16(15-6-4-5-7-17(15)32-18)23-34-24-22-21(30-12-37(24)35-23)20-13(2)8-19(26(27,28)29)33-25(20)38-22/h4-12H,3H2,1-2H3
InChIKeyYERBAQNPBNUAFZ-UHFFFAOYSA-N
XLogP6.31
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 19499834) is 4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is CCn1cc(-c2cc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)c3ccccc3n2)cn1.
What is the InChIKey of 4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is YERBAQNPBNUAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N8S/c1-3-36-11-14(10-31-36)18-9-16(15-6-4-5-7-17(15)32-18)23-34-24-22-21(30-12-37(24)35-23)20-13(2)8-19(26(27,28)29)33-25(20)38-22/h4-12H,3H2,1-2H3.
What are the key properties of 4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 530.54 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 19499834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).